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(1S,2R,8R,10S,11S,14R,15S,17S)-8,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one
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ChemBase ID:
171160
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Molecular Formular:
C21H28O6
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Molecular Mass:
376.44342
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Monoisotopic Mass:
376.18858862
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SMILES and InChIs
SMILES:
C1=C[C@]2(C(=CC1=O)[C@@H](C[C@@H]1[C@@H]2[C@H](C[C@]2([C@H]1CC[C@@]2(C(=O)CO)O)C)O)O)C
Canonical SMILES:
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@H](C2=CC(=O)C=C[C@]12C)O
InChI:
InChI=1S/C21H28O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,22,24-25,27H,4,6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1
InChIKey:
LJGWPGVRXUUNAG-UJXAPRPESA-N
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Cite this record
CBID:171160 http://www.chembase.cn/molecule-171160.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,8R,10S,11S,14R,15S,17S)-8,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one
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IUPAC Traditional name
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(1S,2R,8R,10S,11S,14R,15S,17S)-8,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one
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Synonyms
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(6β,11β)-6,11,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione
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6β-Hydroxy Prednisolone
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.579822
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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0.04217882
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LogD (pH = 7.4)
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0.04217599
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Log P
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0.042178858
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Molar Refractivity
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100.0088 cm3
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Polarizability
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38.68944 Å3
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Polar Surface Area
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115.06 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Watkins, P., et al.: Clin. Pharmacol. Ther., 52, 265 (1992)
- • Hakkola, J., et al.: Biochem. Pharmacol., 52, 379 (1992)
- • Nakamura, H., et al.: Eur. J. Clin. Pharmacol., 53, 343 (1992)
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PATENTS
PATENTS
PubChem Patent
Google Patent